CORRELATED HARTREE-FOCK ELECTRONIC-STRUCTURE OF ZNO AND ZNS

被引：14
作者：
JAFFE, JE
PANDEY, R
KUNZ, AB
机构：
[1] Department of Physics, Michigan Technological University, Houghton
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1991年 / 52卷 / 06期
关键词：
HARTREE-FOCK; CORRELATION; BAND STRUCTURE; ZNO; ZNS; P-D HYBRIDIZATION; BAND GAP ANOMALY;
D O I：
10.1016/0022-3697(91)90073-9
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The band structures of ZnO and ZnS have been calculated by an all-electron Hartree-Fock method including correlation corrections. The goal is to evaluate the applicability to polar semiconductors of this highly efficient computational method, which was originally designed for closed-shell ionic systems, and to study the role of Zn 3d-band states in the electronic and optical properties of these materials. Comparison is made to the results of other calculations and to optical and photoemission data.
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页码：755 / 760
页数：6
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